Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D
查看![rac-(2R,3R,4R,5S)-3-(3-chloro-phenyl)-4-(4-chloro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid [3-(1-acetyl-piperidin-4-ylamino)-propyl]-amide 分子结构式](/api/mol/75095856/svg/360x280.svg)
HCID75095856
rac-(2R,3R,4R,5S)-3-(3-chloro-phenyl)-4-(4-chloro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid [3-(1-acetyl-piperidin-4-ylamino)-propyl]-amide
N-[3-[(1-acetylpiperidin-4-yl)amino]propyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
C33H43Cl2N5O2612.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(=O)N1CCC(NCCCNC(=O)C2NC(CC(C)(C)C)C(C#N)(c3ccc(Cl)cc3)C2c2cccc(Cl)c2)CC1
- InChIKey
- FXNUDBDJGMSYOY-UHFFFAOYSA-N
- 分子式
- C33H43Cl2N5O2
- 平均分子量
- 612.6 g/mol
- 单同位素质量
- 611.279381
COMPUTED
结构计算性质
- XLogP
- 5.8
- 极性表面积
- 97.3 Ų
- 氢键供体
- 3
- 氢键受体
- 5
- 可旋转键
- 10
- 重原子
- 42
- 形式电荷
- 0
- 复杂度
- 963
ALIASES
名称与别名
FXNUDBDJGMSYOY-UHFFFAOYSA-Nrac-(2R,3R,4R,5S)-3-(3-chloro-phenyl)-4-(4-chloro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid [3-(1-acetyl-piperidin-4-ylamino)-propyl]-amide
REACTIONS
参与反应
uspto-grants-2013_01 · 10.6084/m9.figshare.5104873.v1 · US08354444B2
查看